title: Calculation of drug-melanin binding energy using molecular modeling.
abstract: Conformational analysis and molecular graphics are used to model a representative melanin structure to estimate a chemical's in vitro affinity for melanin. The modelling data fit to a simple linear equation relative to a logarithmic transformation of the experimentally-derived binding data (r = 0.901). The goodness of fit, as evidenced by the F-statistic, F (1,14) = 60.09 (p = 0.000002), for the regression indicates that this technique gives an accurate representation of the interaction of these chemicals with melanin in vitro.
authors.affiliation: Preclinical Drug Metabolism, Ciba-Geigy Corp., Ardsley, New York 10502.
authors.forename: P R
authors.initials: PR
authors.lastname: Raghavan
authors.forename: P A
authors.initials: PA
authors.lastname: Zane
authors.forename: S L
authors.initials: SL
authors.lastname: Tripp
mesh_terms: D000818:Animals; D001665:Binding Sites; D002417:Cattle; D046911:Macromolecular Substances; D008433:Mathematics; D008543:Melanins / Q000378:metabolism*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: D046911:Macromolecular Substances; D008543:Melanins; D004364:Pharmaceutical Preparations